A new single-layer structure of MBene family: TiB.

In this manuscript, we have carried out a combined study of density functional theory and Monte Carlo (MC) simulations for a thorough examination of a single-layer (SL) TiB structure. On the basis of first-principles, spin-polarized density functional calculations, we showed that a free standing SL-TiB structure is dynamically and thermally stable. The atomic structure, phonon spectrum, electronic and magnetic properties of the SL-TiB structure are analyzed. In order to determine ground state, the structure of TiB is optimized for four types of spin oriented configurations, namely ferromagnetic (FM), antiferromagnetic Néel, antiferromagnetic Zigzag and antiferromagnetic Stripy and non-magnetic states. We found that the spin configuration FM corresponds to the ground state for SL-TiB. We also found that the Raman-active modes are softening in the antiferromagnetic cases. On the basis of these results, MC simulations show that the magnetic susceptibility, thermal variations of magnetization, and specific heat curves of TiB exhibit a phase transition between paramagnetic and FM phases at the Curie temperature of 39.06 K. While SL-TiB possess a little out-of-plane magnetic anisotropy, it has not any in plane magnetic anisotropy energy.